The Wavefunction Optimization with DIIS in CPMD
碩士 === 國立交通大學 === 應用數學系所 === 95 === CPMD (Car-Parrinello Molecular Dynamics simulations) is a program used to calculate the energy or properties of a systems with atoms or molecules. In this paper, we introduce the fundamental work of CPMD — Wavefunction Optimizations, and interpret the code of it....
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2007
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| Online Access: | http://ndltd.ncl.edu.tw/handle/94597377318201502699 |
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ndltd-TW-095NCTU55070342016-05-04T04:16:30Z http://ndltd.ncl.edu.tw/handle/94597377318201502699 The Wavefunction Optimization with DIIS in CPMD 介紹在CPMD中使用DIIS方法作WavefunctionOptimization運算 余文彥 碩士 國立交通大學 應用數學系所 95 CPMD (Car-Parrinello Molecular Dynamics simulations) is a program used to calculate the energy or properties of a systems with atoms or molecules. In this paper, we introduce the fundamental work of CPMD — Wavefunction Optimizations, and interpret the code of it. 葉立明 2007 學位論文 ; thesis 43 zh-TW |
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Others
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碩士 === 國立交通大學 === 應用數學系所 === 95 === CPMD (Car-Parrinello Molecular Dynamics simulations) is a program
used to calculate the energy or properties of a systems with atoms or
molecules. In this paper, we introduce the fundamental work of CPMD —
Wavefunction Optimizations, and interpret the code of it.
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葉立明 |
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葉立明 余文彥 |
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余文彥 |
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余文彥 The Wavefunction Optimization with DIIS in CPMD |
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余文彥 |
| title |
The Wavefunction Optimization with DIIS in CPMD |
| title_short |
The Wavefunction Optimization with DIIS in CPMD |
| title_full |
The Wavefunction Optimization with DIIS in CPMD |
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The Wavefunction Optimization with DIIS in CPMD |
| title_full_unstemmed |
The Wavefunction Optimization with DIIS in CPMD |
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wavefunction optimization with diis in cpmd |
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2007 |
| url |
http://ndltd.ncl.edu.tw/handle/94597377318201502699 |
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AT yúwényàn thewavefunctionoptimizationwithdiisincpmd AT yúwényàn jièshàozàicpmdzhōngshǐyòngdiisfāngfǎzuòwavefunctionoptimizationyùnsuàn AT yúwényàn wavefunctionoptimizationwithdiisincpmd |
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